(3S,12R,12aS)-3-(4-fluorophenyl)-12-thiophen-2-yl-3,4,12,12a-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one

C24H18FN3OS — CID 6984525

IUPAC(3S,12R,12aS)-3-(4-fluorophenyl)-12-thiophen-2-yl-3,4,12,12a-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
SMILESO=C1C[C@@H](c2ccc(F)cc2)CC2=Nc3nc4ccccc4n3[C@@H](c3cccs3)[C@H]12
InChIInChI=1S/C24H18FN3OS/c25-16-9-7-14(8-10-16)15-12-18-22(20(29)13-15)23(21-6-3-11-30-21)28-19-5-2-1-4-17(19)26-24(28)27-18/h1-11,15,22-23H,12-13H2/t15-,22-,23-/m0/s1
InChIKeyQIARVTPUCPNWPF-MPMWTEJESA-N
MW415.49 g/mol
LogP5.68
Rot. Bonds2

About (3S,12R,12aS)-3-(4-fluorophenyl)-12-thiophen-2-yl-3,4,12,12a-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one

(3S,12R,12aS)-3-(4-fluorophenyl)-12-thiophen-2-yl-3,4,12,12a-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one (PubChem CID 6984525) has the molecular formula C24H18FN3OS and a molecular weight of 415.49 g/mol. Its IUPAC name is (3S,12R,12aS)-3-(4-fluorophenyl)-12-thiophen-2-yl-3,4,12,12a-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one.

Molecular Properties

Compound Name(3S,12R,12aS)-3-(4-fluorophenyl)-12-thiophen-2-yl-3,4,12,12a-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
PubChem CID6984525
Molecular FormulaC24H18FN3OS
Molecular Weight415.49 g/mol
Exact Mass415.12
IUPAC Name(3S,12R,12aS)-3-(4-fluorophenyl)-12-thiophen-2-yl-3,4,12,12a-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
SMILESO=C1C[C@@H](c2ccc(F)cc2)CC2=Nc3nc4ccccc4n3[C@@H](c3cccs3)[C@H]12
InChIInChI=1S/C24H18FN3OS/c25-16-9-7-14(8-10-16)15-12-18-22(20(29)13-15)23(21-6-3-11-30-21)28-19-5-2-1-4-17(19)26-24(28)27-18/h1-11,15,22-23H,12-13H2/t15-,22-,23-/m0/s1
InChIKeyQIARVTPUCPNWPF-MPMWTEJESA-N
XLogP5.68
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.49
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S,12R,12aS)-3-(4-fluorophenyl)-12-thiophen-2-yl-3,4,12,12a-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,12R,12aS)-3-(4-fluorophenyl)-12-thiophen-2-yl-3,4,12,12a-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one?
The IUPAC name of (3S,12R,12aS)-3-(4-fluorophenyl)-12-thiophen-2-yl-3,4,12,12a-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one (CID 6984525) is (3S,12R,12aS)-3-(4-fluorophenyl)-12-thiophen-2-yl-3,4,12,12a-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one.
What is the SMILES notation for (3S,12R,12aS)-3-(4-fluorophenyl)-12-thiophen-2-yl-3,4,12,12a-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one?
The canonical SMILES for (3S,12R,12aS)-3-(4-fluorophenyl)-12-thiophen-2-yl-3,4,12,12a-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one is O=C1C[C@@H](c2ccc(F)cc2)CC2=Nc3nc4ccccc4n3[C@@H](c3cccs3)[C@H]12.
What is the InChIKey of (3S,12R,12aS)-3-(4-fluorophenyl)-12-thiophen-2-yl-3,4,12,12a-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one?
The InChIKey is QIARVTPUCPNWPF-MPMWTEJESA-N. The full InChI is InChI=1S/C24H18FN3OS/c25-16-9-7-14(8-10-16)15-12-18-22(20(29)13-15)23(21-6-3-11-30-21)28-19-5-2-1-4-17(19)26-24(28)27-18/h1-11,15,22-23H,12-13H2/t15-,22-,23-/m0/s1.
What are the key properties of (3S,12R,12aS)-3-(4-fluorophenyl)-12-thiophen-2-yl-3,4,12,12a-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one?
(3S,12R,12aS)-3-(4-fluorophenyl)-12-thiophen-2-yl-3,4,12,12a-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one has a molecular weight of 415.49 g/mol, XLogP of 5.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,12R,12aS)-3-(4-fluorophenyl)-12-thiophen-2-yl-3,4,12,12a-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one is sourced from PubChem (CID 6984525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).